USER MOD reduce.3.24.130724 H: found=0, std=0, add=71, rem=0, adj=4 USER MOD reduce.3.24.130724 removed 72 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Single : A 7 TYR OH : rot 180:sc= 0 USER MOD Single : A 8 TYR OH : rot 180:sc= 0 USER MOD Single : A 12 TYR OH : rot 180:sc= 0 USER MOD Single : A 13 TYR OH : rot 103:sc= -2.11! USER MOD ----------------------------------------------------------------- ATOM 114 N VAL A 6 -4.729 1.907 -1.030 1.00 0.00 N ATOM 115 CA VAL A 6 -4.865 2.940 -0.018 1.00 0.00 C ATOM 116 C VAL A 6 -4.042 4.157 -0.393 1.00 0.00 C ATOM 117 O VAL A 6 -4.566 5.090 -0.992 1.00 0.00 O ATOM 118 CB VAL A 6 -4.484 2.414 1.391 1.00 0.00 C ATOM 119 CG1 VAL A 6 -4.225 3.554 2.367 1.00 0.00 C ATOM 120 CG2 VAL A 6 -5.577 1.506 1.929 1.00 0.00 C ATOM 0 HA VAL A 6 -5.914 3.234 0.025 1.00 0.00 H new ATOM 0 HB VAL A 6 -3.560 1.844 1.290 1.00 0.00 H new ATOM 0 HG11 VAL A 6 -3.961 3.145 3.342 1.00 0.00 H new ATOM 0 HG12 VAL A 6 -3.405 4.170 1.998 1.00 0.00 H new ATOM 0 HG13 VAL A 6 -5.123 4.164 2.460 1.00 0.00 H new ATOM 0 HG21 VAL A 6 -5.296 1.145 2.918 1.00 0.00 H new ATOM 0 HG22 VAL A 6 -6.511 2.063 1.998 1.00 0.00 H new ATOM 0 HG23 VAL A 6 -5.709 0.658 1.257 1.00 0.00 H new ATOM 130 N TYR A 7 -2.760 4.121 -0.070 1.00 0.00 N ATOM 131 CA TYR A 7 -1.839 5.210 -0.396 1.00 0.00 C ATOM 132 C TYR A 7 -2.433 6.580 -0.039 1.00 0.00 C ATOM 133 O TYR A 7 -1.912 7.288 0.817 1.00 0.00 O ATOM 134 CB TYR A 7 -1.454 5.099 -1.877 1.00 0.00 C ATOM 135 CG TYR A 7 -1.676 6.339 -2.705 1.00 0.00 C ATOM 136 CD1 TYR A 7 -2.922 6.605 -3.262 1.00 0.00 C ATOM 137 CD2 TYR A 7 -0.638 7.232 -2.945 1.00 0.00 C ATOM 138 CE1 TYR A 7 -3.126 7.732 -4.033 1.00 0.00 C ATOM 139 CE2 TYR A 7 -0.836 8.359 -3.711 1.00 0.00 C ATOM 140 CZ TYR A 7 -2.082 8.608 -4.254 1.00 0.00 C ATOM 141 OH TYR A 7 -2.282 9.733 -5.020 1.00 0.00 O ATOM 0 H TYR A 7 -2.324 3.342 0.424 1.00 0.00 H new ATOM 0 HA TYR A 7 -0.935 5.121 0.206 1.00 0.00 H new ATOM 0 HB2 TYR A 7 -0.401 4.826 -1.940 1.00 0.00 H new ATOM 0 HB3 TYR A 7 -2.022 4.282 -2.321 1.00 0.00 H new ATOM 0 HD1 TYR A 7 -3.740 5.922 -3.089 1.00 0.00 H new ATOM 0 HD2 TYR A 7 0.338 7.039 -2.525 1.00 0.00 H new ATOM 0 HE1 TYR A 7 -4.098 7.927 -4.461 1.00 0.00 H new ATOM 0 HE2 TYR A 7 -0.021 9.045 -3.887 1.00 0.00 H new ATOM 0 HH TYR A 7 -1.447 10.243 -5.076 1.00 0.00 H new ATOM 151 N TYR A 8 -3.541 6.911 -0.679 1.00 0.00 N ATOM 152 CA TYR A 8 -4.277 8.157 -0.450 1.00 0.00 C ATOM 153 C TYR A 8 -3.355 9.316 -0.094 1.00 0.00 C ATOM 154 O TYR A 8 -3.108 9.584 1.080 1.00 0.00 O ATOM 155 CB TYR A 8 -5.302 7.939 0.660 1.00 0.00 C ATOM 156 CG TYR A 8 -4.683 7.758 2.031 1.00 0.00 C ATOM 157 CD1 TYR A 8 -3.994 6.598 2.352 1.00 0.00 C ATOM 158 CD2 TYR A 8 -4.778 8.749 2.997 1.00 0.00 C ATOM 159 CE1 TYR A 8 -3.420 6.423 3.593 1.00 0.00 C ATOM 160 CE2 TYR A 8 -4.206 8.587 4.244 1.00 0.00 C ATOM 161 CZ TYR A 8 -3.529 7.421 4.539 1.00 0.00 C ATOM 162 OH TYR A 8 -2.957 7.255 5.780 1.00 0.00 O ATOM 0 H TYR A 8 -3.968 6.314 -1.387 1.00 0.00 H new ATOM 0 HA TYR A 8 -4.781 8.425 -1.379 1.00 0.00 H new ATOM 0 HB2 TYR A 8 -5.982 8.790 0.687 1.00 0.00 H new ATOM 0 HB3 TYR A 8 -5.901 7.060 0.422 1.00 0.00 H new ATOM 0 HD1 TYR A 8 -3.905 5.815 1.614 1.00 0.00 H new ATOM 0 HD2 TYR A 8 -5.308 9.662 2.770 1.00 0.00 H new ATOM 0 HE1 TYR A 8 -2.889 5.511 3.823 1.00 0.00 H new ATOM 0 HE2 TYR A 8 -4.288 9.369 4.984 1.00 0.00 H new ATOM 0 HH TYR A 8 -3.125 8.051 6.327 1.00 0.00 H new ATOM 172 N ARG A 9 -2.818 9.982 -1.112 1.00 0.00 N ATOM 173 CA ARG A 9 -1.895 11.089 -0.891 1.00 0.00 C ATOM 174 C ARG A 9 -0.853 10.676 0.135 1.00 0.00 C ATOM 175 O ARG A 9 -0.278 11.507 0.839 1.00 0.00 O ATOM 176 CB ARG A 9 -2.647 12.342 -0.421 1.00 0.00 C ATOM 177 CG ARG A 9 -3.262 12.211 0.966 1.00 0.00 C ATOM 178 CD ARG A 9 -3.569 13.572 1.570 1.00 0.00 C ATOM 179 NE ARG A 9 -3.409 13.576 3.022 1.00 0.00 N ATOM 180 CZ ARG A 9 -4.307 13.078 3.870 1.00 0.00 C ATOM 181 NH1 ARG A 9 -5.428 12.533 3.414 1.00 0.00 N ATOM 182 NH2 ARG A 9 -4.083 13.124 5.175 1.00 0.00 N ATOM 0 H ARG A 9 -3.005 9.775 -2.093 1.00 0.00 H new ATOM 0 HA ARG A 9 -1.400 11.332 -1.831 1.00 0.00 H new ATOM 0 HB2 ARG A 9 -1.960 13.188 -0.424 1.00 0.00 H new ATOM 0 HB3 ARG A 9 -3.436 12.570 -1.137 1.00 0.00 H new ATOM 0 HG2 ARG A 9 -4.178 11.624 0.905 1.00 0.00 H new ATOM 0 HG3 ARG A 9 -2.578 11.668 1.619 1.00 0.00 H new ATOM 0 HD2 ARG A 9 -2.910 14.320 1.131 1.00 0.00 H new ATOM 0 HD3 ARG A 9 -4.590 13.859 1.317 1.00 0.00 H new ATOM 0 HE ARG A 9 -2.559 13.985 3.410 1.00 0.00 H new ATOM 0 HH11 ARG A 9 -5.605 12.494 2.410 1.00 0.00 H new ATOM 0 HH12 ARG A 9 -6.113 12.153 4.067 1.00 0.00 H new ATOM 0 HH21 ARG A 9 -3.223 13.541 5.530 1.00 0.00 H new ATOM 0 HH22 ARG A 9 -4.771 12.743 5.824 1.00 0.00 H new ATOM 196 N GLY A 10 -0.634 9.370 0.208 1.00 0.00 N ATOM 197 CA GLY A 10 0.310 8.817 1.132 1.00 0.00 C ATOM 198 C GLY A 10 1.590 8.425 0.434 1.00 0.00 C ATOM 199 O GLY A 10 2.461 9.266 0.221 1.00 0.00 O ATOM 0 H GLY A 10 -1.109 8.679 -0.373 1.00 0.00 H new ATOM 0 HA2 GLY A 10 0.527 9.545 1.914 1.00 0.00 H new ATOM 0 HA3 GLY A 10 -0.123 7.944 1.620 1.00 0.00 H new ATOM 203 N ILE A 11 1.692 7.153 0.049 1.00 0.00 N ATOM 204 CA ILE A 11 2.871 6.660 -0.659 1.00 0.00 C ATOM 205 C ILE A 11 2.889 5.125 -0.783 1.00 0.00 C ATOM 206 O ILE A 11 3.852 4.468 -0.408 1.00 0.00 O ATOM 207 CB ILE A 11 4.193 7.183 -0.020 1.00 0.00 C ATOM 208 CG1 ILE A 11 5.328 7.169 -1.048 1.00 0.00 C ATOM 209 CG2 ILE A 11 4.596 6.416 1.236 1.00 0.00 C ATOM 210 CD1 ILE A 11 5.160 6.108 -2.110 1.00 0.00 C ATOM 0 H ILE A 11 0.974 6.448 0.215 1.00 0.00 H new ATOM 0 HA ILE A 11 2.805 7.062 -1.670 1.00 0.00 H new ATOM 0 HB ILE A 11 4.003 8.210 0.293 1.00 0.00 H new ATOM 0 HG12 ILE A 11 5.387 8.146 -1.527 1.00 0.00 H new ATOM 0 HG13 ILE A 11 6.275 7.009 -0.532 1.00 0.00 H new ATOM 0 HG21 ILE A 11 5.524 6.829 1.632 1.00 0.00 H new ATOM 0 HG22 ILE A 11 3.810 6.506 1.985 1.00 0.00 H new ATOM 0 HG23 ILE A 11 4.743 5.365 0.989 1.00 0.00 H new ATOM 0 HD11 ILE A 11 5.998 6.153 -2.805 1.00 0.00 H new ATOM 0 HD12 ILE A 11 5.131 5.125 -1.641 1.00 0.00 H new ATOM 0 HD13 ILE A 11 4.230 6.279 -2.651 1.00 0.00 H new ATOM 222 N TYR A 12 1.829 4.578 -1.369 1.00 0.00 N ATOM 223 CA TYR A 12 1.701 3.133 -1.607 1.00 0.00 C ATOM 224 C TYR A 12 2.077 2.279 -0.390 1.00 0.00 C ATOM 225 O TYR A 12 1.200 1.707 0.257 1.00 0.00 O ATOM 226 CB TYR A 12 2.555 2.737 -2.808 1.00 0.00 C ATOM 227 CG TYR A 12 1.944 3.078 -4.152 1.00 0.00 C ATOM 228 CD1 TYR A 12 0.650 3.581 -4.260 1.00 0.00 C ATOM 229 CD2 TYR A 12 2.673 2.897 -5.321 1.00 0.00 C ATOM 230 CE1 TYR A 12 0.103 3.889 -5.491 1.00 0.00 C ATOM 231 CE2 TYR A 12 2.133 3.204 -6.555 1.00 0.00 C ATOM 232 CZ TYR A 12 0.849 3.699 -6.635 1.00 0.00 C ATOM 233 OH TYR A 12 0.310 4.005 -7.861 1.00 0.00 O ATOM 0 H TYR A 12 1.029 5.120 -1.695 1.00 0.00 H new ATOM 0 HA TYR A 12 0.648 2.936 -1.806 1.00 0.00 H new ATOM 0 HB2 TYR A 12 3.524 3.230 -2.728 1.00 0.00 H new ATOM 0 HB3 TYR A 12 2.740 1.663 -2.769 1.00 0.00 H new ATOM 0 HD1 TYR A 12 0.064 3.733 -3.366 1.00 0.00 H new ATOM 0 HD2 TYR A 12 3.679 2.510 -5.264 1.00 0.00 H new ATOM 0 HE1 TYR A 12 -0.903 4.276 -5.557 1.00 0.00 H new ATOM 0 HE2 TYR A 12 2.714 3.057 -7.453 1.00 0.00 H new ATOM 0 HH TYR A 12 0.966 3.814 -8.564 1.00 0.00 H new ATOM 243 N TYR A 13 3.380 2.204 -0.084 1.00 0.00 N ATOM 244 CA TYR A 13 3.906 1.440 1.068 1.00 0.00 C ATOM 245 C TYR A 13 4.295 0.016 0.689 1.00 0.00 C ATOM 246 O TYR A 13 3.531 -0.699 0.043 1.00 0.00 O ATOM 247 CB TYR A 13 2.916 1.408 2.250 1.00 0.00 C ATOM 248 CG TYR A 13 2.122 2.679 2.389 1.00 0.00 C ATOM 249 CD1 TYR A 13 2.637 3.863 1.908 1.00 0.00 C ATOM 250 CD2 TYR A 13 0.854 2.690 2.949 1.00 0.00 C ATOM 251 CE1 TYR A 13 1.930 5.027 1.970 1.00 0.00 C ATOM 252 CE2 TYR A 13 0.126 3.860 3.020 1.00 0.00 C ATOM 253 CZ TYR A 13 0.667 5.028 2.525 1.00 0.00 C ATOM 254 OH TYR A 13 -0.051 6.196 2.597 1.00 0.00 O ATOM 0 H TYR A 13 4.106 2.672 -0.627 1.00 0.00 H new ATOM 0 HA TYR A 13 4.804 1.971 1.384 1.00 0.00 H new ATOM 0 HB2 TYR A 13 2.230 0.571 2.120 1.00 0.00 H new ATOM 0 HB3 TYR A 13 3.467 1.228 3.173 1.00 0.00 H new ATOM 0 HD1 TYR A 13 3.625 3.869 1.471 1.00 0.00 H new ATOM 0 HD2 TYR A 13 0.432 1.773 3.334 1.00 0.00 H new ATOM 0 HE1 TYR A 13 2.356 5.943 1.587 1.00 0.00 H new ATOM 0 HE2 TYR A 13 -0.860 3.861 3.460 1.00 0.00 H new ATOM 0 HH TYR A 13 -0.730 6.207 1.890 1.00 0.00 H new